1,6-Fructose Diphosphate (Linear Form)
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Identification
- Summary
1,6-Fructose Diphosphate (Linear Form) is a drug used to treat hypophosphataemia.
- Generic Name
- 1,6-Fructose Diphosphate (Linear Form)
- DrugBank Accession Number
- DB02512
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.1157
Monoisotopic: 339.996048936 - Chemical Formula
- C6H14O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Associated Conditions
Indication Type Indication Combined Product Details Approval Level Age Group Patient Characteristics Dose Form Treatment of Hypophosphatemia •••••••••••• ••••••••• - Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFructose-bisphosphate aldolase B Not Available Humans UFructose-bisphosphate aldolase A Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexose phosphates
- Alternative Parents
- Monosaccharide phosphates / Glycerone phosphates / Monoalkyl phosphates / Beta-hydroxy ketones / Acyloins / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acyloin / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy ketone / Beta-hydroxy ketone / Carbonyl group / Glycerone phosphate / Hexose phosphate / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- D-tagatose 1,6-bisphosphate (CHEBI:49093)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XPYBSIWDXQFNMH-PQLUHFTBSA-N
- InChI
- InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1
- IUPAC Name
- {[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid
- SMILES
- O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 189150
- PubChem Substance
- 46507105
- ChemSpider
- 164348
- ChEBI
- 49093
- ChEMBL
- CHEMBL1235115
- ZINC
- ZINC000004523255
- PDBe Ligand
- P6T
- PDB Entries
- 5f4w / 5ud4
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Injection Intravenous 0.25 g Injection, powder, for solution Intravenous 0.375 G Injection, powder, for solution Intravenous 3.75 G Injection, powder, for solution Intravenous 7.5 G Injection, powder, for solution Intravenous 0.5 G/10ML Injection, powder, for solution Intravenous 5 G/50ML Injection, powder, for solution Intravenous 5 G - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 13.6 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.5 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.01 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 211.28 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 59.31 m3·mol-1 Chemaxon Polarizability 25.23 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9591 Blood Brain Barrier + 0.8106 Caco-2 permeable - 0.7659 P-glycoprotein substrate Non-substrate 0.6232 P-glycoprotein inhibitor I Non-inhibitor 0.8692 P-glycoprotein inhibitor II Non-inhibitor 0.9469 Renal organic cation transporter Non-inhibitor 0.9432 CYP450 2C9 substrate Non-substrate 0.8367 CYP450 2D6 substrate Non-substrate 0.8426 CYP450 3A4 substrate Non-substrate 0.6432 CYP450 1A2 substrate Non-inhibitor 0.9066 CYP450 2C9 inhibitor Non-inhibitor 0.9026 CYP450 2D6 inhibitor Non-inhibitor 0.9104 CYP450 2C19 inhibitor Non-inhibitor 0.8745 CYP450 3A4 inhibitor Non-inhibitor 0.9437 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9786 Ames test Non AMES toxic 0.8305 Carcinogenicity Non-carcinogens 0.712 Biodegradation Ready biodegradable 0.5086 Rat acute toxicity 2.1060 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9578 hERG inhibition (predictor II) Non-inhibitor 0.8762
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-8922000000-e52833b8a5a291a52187 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0059000000-62a4353195165b764e69 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1009000000-7a0f14fde92f32d36a48 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-3920000000-c0807f20c10623c9ed34 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-b9f905f6440dcad54c99 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-bcba9085f798d390d292 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-8910000000-b49dc630fe325a0daa3f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.0298665 predictedDarkChem Lite v0.1.0 [M-H]- 157.10948 predictedDeepCCS 1.0 (2019) [M+H]+ 168.3372665 predictedDarkChem Lite v0.1.0 [M+H]+ 159.50557 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.9028665 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.47667 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFructose-bisphosphate aldolase B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphatidylcholine binding
- Specific Function
- Not Available
- Gene Name
- ALDOB
- Uniprot ID
- P05062
- Uniprot Name
- Fructose-bisphosphate aldolase B
- Molecular Weight
- 39472.715 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsFructose-bisphosphate aldolase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tubulin binding
- Specific Function
- Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
- Gene Name
- ALDOA
- Uniprot ID
- P04075
- Uniprot Name
- Fructose-bisphosphate aldolase A
- Molecular Weight
- 39419.675 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at May 22, 2021 06:01